Resmethrin_RR_CONF104_octanol

Title:	Resmethrin_RR_CONF104_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445454
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF104_octanol
O	1.708562	-2.362612	-0.366101
O	1.798228	-1.133300	1.503283
O	-2.590473	-3.361467	-0.660643
C	3.737653	0.657891	-0.204298
C	2.357373	1.238934	-0.208619
C	2.559691	-0.223237	-0.573924
C	4.682110	0.992316	-1.333653
C	4.445693	0.485547	1.117103
C	1.874092	2.169837	-1.247201
C	2.000855	-1.255771	0.317399
C	1.240873	3.330416	-1.044813
C	0.784608	4.165463	-2.203858
C	0.939972	3.918679	0.298639
C	0.944990	-3.393120	0.280795
C	-0.505652	-3.145921	0.067329
C	-1.266023	-2.001116	0.476616
C	-1.366335	-3.929727	-0.620528
C	-2.519631	-2.182930	0.000670
C	-3.754925	-1.354760	0.068414
C	-3.433143	0.058677	0.473958
C	-2.836001	0.928914	-0.436382
C	-3.688167	0.510683	1.763241
C	-2.503845	2.222742	-0.065977
C	-3.358977	1.808150	2.137753
C	-2.765038	2.666941	1.225008
H	1.942247	1.385783	0.782767
H	2.485300	-0.459280	-1.629865
H	4.188391	1.035562	-2.304072
H	5.474836	0.244654	-1.402996
H	5.156199	1.960762	-1.160118
H	5.052718	1.369664	1.323766
H	5.119391	-0.374018	1.090849
H	3.767634	0.355018	1.957451
H	2.045540	1.866870	-2.276060
H	1.228471	5.164094	-2.171074
H	1.038525	3.715617	-3.163733
H	-0.299207	4.310072	-2.177250
H	1.183995	3.265361	1.133875
H	1.497074	4.849550	0.438149
H	-0.117120	4.182775	0.380136
H	1.200034	-3.455321	1.339122
H	1.249333	-4.326752	-0.191039
H	-0.920535	-1.151746	1.043470
H	-1.252545	-4.878873	-1.121577
H	-4.466303	-1.794886	0.773809
H	-4.247146	-1.362034	-0.908482
H	-2.625326	0.588675	-1.443841
H	-4.148198	-0.155636	2.483566
H	-2.044296	2.887526	-0.786959
H	-3.565235	2.145433	3.145623
H	-2.508054	3.677728	1.515429

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.436476
O1	C10	1.333306
O2	C10	1.209288
O3	C17	1.350201
O3	C18	1.353256
C4	C7	1.509729
C4	C6	1.516774
C4	C8	1.509014
C4	C5	1.497599
C5	H26	1.084777
C5	C9	1.476074
C5	C6	1.520633
C6	C10	1.474069
C6	H27	1.084556
C7	H30	1.092137
C7	H28	1.089652
C7	H29	1.091889
C8	H33	1.087652
C8	H32	1.092433
C8	H31	1.092178
C9	C11	1.337487
C9	H34	1.086156
C11	C13	1.497150
C11	C12	1.499622
C12	H37	1.093743
C12	H36	1.090044
C12	H35	1.093322
C13	H40	1.092626
C13	H39	1.093776
C13	H38	1.088113
C14	H42	1.089459
C14	H41	1.090400
C14	C15	1.486956
C15	C17	1.352137
C15	C16	1.433966
C16	H43	1.078014
C16	C18	1.353187
C17	H44	1.079294
C18	C19	1.488760
C19	C20	1.505262
C19	H45	1.094236
C19	H46	1.093920
C20	C22	1.389819
C20	C21	1.393775
C21	C23	1.386188
C21	H47	1.084030
C22	C24	1.389981
C22	H48	1.083733
C23	H49	1.083023
C23	C25	1.390028
C24	C25	1.386863
C24	H50	1.082638
C25	H51	1.082624

Solvation input


CPCM Dielectric	-0.02532172Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.75282584	Eh
Nuclear Repulsion	2177.19029973	Eh
Electronic Energy	-3256.94312557	Eh
One Electron Energy	-5793.71596250	Eh
Two Electron Energy	2536.77283693	Eh
Potential Energy	-2154.61463329	Eh
Kinetic Energy	1074.86180746	Eh
Virial Ratio	2.00455037
Dispersion correction	-0.025127129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.28567	-15.23866	0.04701
y	22.84483	-22.56997	0.27486
z	-3.67387	2.88105	-0.79281
μ [Debye]			2.13619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75282584	Eh
Final Single Point Energy	-1079.77795297
CPCM Dielectric	-0.02532172	Eh
Nuclear Repulsion	2177.19029973	Eh
Dispersion correction	-0.025127129	Eh

Report data

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